Machine-learned interatomic potentials: Recent developments and prospective applications
High-throughput generation of large and consistent ab initio data combined with advanced
machine-learning techniques are enabling the creation of interatomic potentials of near ab …
machine-learning techniques are enabling the creation of interatomic potentials of near ab …
Zeolite encapsulated organometallic complexes as model catalysts
Heterogeneities in the structure of active centers in metal-containing porous materials are
unavoidable and complicate the description of chemical events occurring along reaction …
unavoidable and complicate the description of chemical events occurring along reaction …
Development of machine learning and empirical interatomic potentials for the binary Zr-Sn system
Zirconium alloys are pivotal structural materials in nuclear reactors. Enhancing their
properties and performance necessitates a profound understanding of the interactions …
properties and performance necessitates a profound understanding of the interactions …
A set of moment tensor potentials for zirconium with increasing complexity
Y Luo, JA Meziere, GD Samolyuk… - Journal of Chemical …, 2023 - ACS Publications
Machine learning force fields (MLFFs) are an increasingly popular choice for atomistic
simulations due to their high fidelity and improvable nature. Here we propose a hybrid small …
simulations due to their high fidelity and improvable nature. Here we propose a hybrid small …
Transferability of Zr-Zr interatomic potentials
Tens of Zr inter-atomic potentials (force fields) have been developed to enable atomic-scale
simulations of Zr alloys. These can provide critical insight in the in-reactor behaviour of …
simulations of Zr alloys. These can provide critical insight in the in-reactor behaviour of …
N-body potential for simulation of α and β phases of zirconium
AV Vyazmin, AG Lipnitskii, AI Kartamyshev… - Computational Materials …, 2024 - Elsevier
We present a new interatomic potential for atomistic modeling of α-and β-phases of
zirconium. The potential was developed within the framework of the N-body approach, which …
zirconium. The potential was developed within the framework of the N-body approach, which …
Interatomic force fields for zirconium based on the embedded atom method and the tabulated Gaussian Approximation Potential
Y Luo, J Byggmästar, MR Daymond… - Computational Materials …, 2024 - Elsevier
The accuracy of interatomic interaction potentials–also known as force fields–is the main
factor determining the physical soundness of classical molecular dynamics (MD) …
factor determining the physical soundness of classical molecular dynamics (MD) …
Insights on the capabilities and improvement ability of classical many-body potentials: Application to α-zirconium
A Del Masto, J Baccou, G Tréglia, F Ribeiro… - Computational Materials …, 2024 - Elsevier
Classical many-body potentials that have a rather low number of parameters and are based
on physically-inspired functional forms are expected to display a reasonable transferability …
on physically-inspired functional forms are expected to display a reasonable transferability …
A neural-network potential for aluminum
Aluminum and its alloys are most often used as structural materials due to their specific
properties, such as low weight, low energy consumption for remelting and the possibility of …
properties, such as low weight, low energy consumption for remelting and the possibility of …
Prediction of continuous cooling transformation diagrams in steels using light gradient boosting and rule-based optimization
S Ganguly, S Manna - Materials and Manufacturing Processes, 2023 - Taylor & Francis
Continuous cooling transformation (CCT) diagram is an indispensable tool for new product
development in the steel industry and it is traditionally plotted via extensive …
development in the steel industry and it is traditionally plotted via extensive …